data_MKV # _chem_comp.id MKV _chem_comp.name "2,3,4-tribromo-1H-pyrrole" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C4 H2 Br3 N" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-04-08 _chem_comp.pdbx_modified_date 2019-05-24 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 303.777 _chem_comp.one_letter_code ? _chem_comp.three_letter_code MKV _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6OHJ _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB # # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal MKV C02 C1 C 0 1 Y N N -11.408 32.137 -18.371 1.090 0.918 -0.004 C02 MKV 1 MKV C03 C2 C 0 1 Y N N -11.897 32.281 -17.093 0.012 0.105 -0.002 C03 MKV 2 MKV C05 C3 C 0 1 Y N N -13.122 32.866 -17.184 -1.135 0.925 -0.001 C05 MKV 3 MKV C07 C4 C 0 1 Y N N -13.383 33.079 -18.518 -0.715 2.207 -0.002 C07 MKV 4 MKV N08 N1 N 0 1 Y N N -12.328 32.629 -19.215 0.650 2.209 -0.004 N08 MKV 5 MKV BR01 BR1 BR 0 0 N N N -9.694 31.359 -18.847 2.897 0.362 0.002 BR01 MKV 6 MKV BR04 BR2 BR 0 0 N N N -10.980 31.737 -15.473 0.035 -1.786 -0.001 BR04 MKV 7 MKV BR06 BR3 BR 0 0 N N N -14.298 33.323 -15.714 -2.932 0.336 0.001 BR06 MKV 8 MKV H1 H1 H 0 1 N N N -14.275 33.527 -18.930 -1.350 3.081 -0.002 H1 MKV 9 MKV H2 H2 H 0 1 N N N -12.241 32.656 -20.211 1.214 2.998 -0.005 H2 MKV 10 # # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal MKV N08 C07 SING Y N 1 MKV N08 C02 SING Y N 2 MKV BR01 C02 SING N N 3 MKV C07 C05 DOUB Y N 4 MKV C02 C03 DOUB Y N 5 MKV C05 C03 SING Y N 6 MKV C05 BR06 SING N N 7 MKV C03 BR04 SING N N 8 MKV C07 H1 SING N N 9 MKV N08 H2 SING N N 10 # # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor MKV SMILES ACDLabs 12.01 "c1(c(Br)c(Br)cn1)Br" MKV InChI InChI 1.03 "InChI=1S/C4H2Br3N/c5-2-1-8-4(7)3(2)6/h1,8H" MKV InChIKey InChI 1.03 KYSLACCYHUAOAK-UHFFFAOYSA-N MKV SMILES_CANONICAL CACTVS 3.385 "Brc1[nH]cc(Br)c1Br" MKV SMILES CACTVS 3.385 "Brc1[nH]cc(Br)c1Br" MKV SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "c1c(c(c([nH]1)Br)Br)Br" MKV SMILES "OpenEye OEToolkits" 2.0.7 "c1c(c(c([nH]1)Br)Br)Br" # # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier MKV "SYSTEMATIC NAME" ACDLabs 12.01 "2,3,4-tribromo-1H-pyrrole" MKV "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.7 "2,3,4-tris(bromanyl)-1~{H}-pyrrole" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site MKV "Create component" 2019-04-08 RCSB MKV "Initial release" 2019-05-29 RCSB ##